2-N-[1-[(3R,4R)-1-cyclohexyl-3-fluoropiperidin-4-yl]pyrazol-4-yl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine

C19H27F2N7 — CID 171778593

IUPAC2-N-[1-[(3R,4R)-1-cyclohexyl-3-fluoropiperidin-4-yl]pyrazol-4-yl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine
SMILESCNc1nc(Nc2cnn([C@@H]3CCN(C4CCCCC4)C[C@H]3F)c2)ncc1F
InChIInChI=1S/C19H27F2N7/c1-22-18-15(20)10-23-19(26-18)25-13-9-24-28(11-13)17-7-8-27(12-16(17)21)14-5-3-2-4-6-14/h9-11,14,16-17H,2-8,12H2,1H3,(H2,22,23,25,26)/t16-,17-/m1/s1
InChIKeyGBIXSHXQDKCEPG-IAGOWNOFSA-N
MW391.47 g/mol
LogP3.52
Rot. Bonds5

About 2-N-[1-[(3R,4R)-1-cyclohexyl-3-fluoropiperidin-4-yl]pyrazol-4-yl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine

2-N-[1-[(3R,4R)-1-cyclohexyl-3-fluoropiperidin-4-yl]pyrazol-4-yl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine (PubChem CID 171778593) has the molecular formula C19H27F2N7 and a molecular weight of 391.47 g/mol. Its IUPAC name is 2-N-[1-[(3R,4R)-1-cyclohexyl-3-fluoropiperidin-4-yl]pyrazol-4-yl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[1-[(3R,4R)-1-cyclohexyl-3-fluoropiperidin-4-yl]pyrazol-4-yl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine
PubChem CID171778593
Molecular FormulaC19H27F2N7
Molecular Weight391.47 g/mol
Exact Mass391.23
IUPAC Name2-N-[1-[(3R,4R)-1-cyclohexyl-3-fluoropiperidin-4-yl]pyrazol-4-yl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine
SMILESCNc1nc(Nc2cnn([C@@H]3CCN(C4CCCCC4)C[C@H]3F)c2)ncc1F
InChIInChI=1S/C19H27F2N7/c1-22-18-15(20)10-23-19(26-18)25-13-9-24-28(11-13)17-7-8-27(12-16(17)21)14-5-3-2-4-6-14/h9-11,14,16-17H,2-8,12H2,1H3,(H2,22,23,25,26)/t16-,17-/m1/s1
InChIKeyGBIXSHXQDKCEPG-IAGOWNOFSA-N
XLogP3.52
TPSA70.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-N-[1-[(3R,4R)-1-cyclohexyl-3-fluoropiperidin-4-yl]pyrazol-4-yl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine with MolForge

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Launch Full Analysis

Related Compounds

4-N-methyl-2-N-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69093313
2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N-piperidin-4-ylpyrimidine-2,4-diamine
CID 118965334
(1R,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide
CID 155543349
US9663526, Example 64
CID 118878088
US9663526, Example 63
CID 118878145
US9932325, Example 92
CID 132244654
US9932325, Example 200
CID 132244676
US9932325, Example 202
CID 132244677
US9932325, Example 204
CID 132244678
3-[3-[5-Methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,9-diazabicyclo[3.3.1]nonan-9-yl]propanenitrile
CID 172447464
2-[3-[5-Methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,9-diazabicyclo[3.3.1]nonan-9-yl]acetonitrile
CID 172449031
4-(2-butyl)amino-1-{4-[4-(2-pyrimidinyl)-1-piperazinyl]butyl}-1H-pyrazole
CID 14726867

Frequently Asked Questions

What is the IUPAC name of 2-N-[1-[(3R,4R)-1-cyclohexyl-3-fluoropiperidin-4-yl]pyrazol-4-yl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-[1-[(3R,4R)-1-cyclohexyl-3-fluoropiperidin-4-yl]pyrazol-4-yl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine (CID 171778593) is 2-N-[1-[(3R,4R)-1-cyclohexyl-3-fluoropiperidin-4-yl]pyrazol-4-yl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[1-[(3R,4R)-1-cyclohexyl-3-fluoropiperidin-4-yl]pyrazol-4-yl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[1-[(3R,4R)-1-cyclohexyl-3-fluoropiperidin-4-yl]pyrazol-4-yl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine is CNc1nc(Nc2cnn([C@@H]3CCN(C4CCCCC4)C[C@H]3F)c2)ncc1F.
What is the InChIKey of 2-N-[1-[(3R,4R)-1-cyclohexyl-3-fluoropiperidin-4-yl]pyrazol-4-yl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine?
The InChIKey is GBIXSHXQDKCEPG-IAGOWNOFSA-N. The full InChI is InChI=1S/C19H27F2N7/c1-22-18-15(20)10-23-19(26-18)25-13-9-24-28(11-13)17-7-8-27(12-16(17)21)14-5-3-2-4-6-14/h9-11,14,16-17H,2-8,12H2,1H3,(H2,22,23,25,26)/t16-,17-/m1/s1.
What are the key properties of 2-N-[1-[(3R,4R)-1-cyclohexyl-3-fluoropiperidin-4-yl]pyrazol-4-yl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine?
2-N-[1-[(3R,4R)-1-cyclohexyl-3-fluoropiperidin-4-yl]pyrazol-4-yl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine has a molecular weight of 391.47 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[1-[(3R,4R)-1-cyclohexyl-3-fluoropiperidin-4-yl]pyrazol-4-yl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 171778593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).